Compound Detail
CHEMBL2018733
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CCCNc1nc(NCc2ccc(C(=O)NC3CCN(Cc4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL2018733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKNPBNXOWZRHFB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
5.91
ALogP
6
HBA
3
HBD
82.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| TCF4/beta-catenin CHEMBL3038511 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 1100.0 | nM | 5.96 | Growth inhibition of human SW480 cells assessed as viable cells after 3 days usi... | 22229647 |
| HCT-116 | IC50 | = | 1600.0 | nM | 5.8 | Growth inhibition of human HCT116 cells assessed as viable cells after 3 days us... | 22229647 |
| TCF4/beta-catenin | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of beta-casein/TCF4 pathway expressed in HCT116 cells containing delt... | 22229647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22229647 | 10.1021/jm201494a | TCF4/beta-catenin | 1 |
| 22229647 | 10.1021/jm201494a | HCT-116 | 1 |
| 22229647 | 10.1021/jm201494a | SW480 | 1 |
Data from ChEMBL 36 via Core Engine